Mrv0541 02231215482D          

 15 15  0  0  1  0            999 V2000
    1.5783    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB01899

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=C[NH+]=CN1P(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1

> <INCHI_KEY>
InChIKey=VOHVXLVXSYAFOA-YFKPBYRVSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.803779119019637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
236.043631989

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H11N3O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S)-2-amino-2-carboxyethyl]-1-phosphono-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-6.013042908874861

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
236.1424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.627817007170382

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5591221590572424

> <JCHEM_PKA_STRONGEST_BASIC>
8.984893186641667

> <JCHEM_POLAR_SURFACE_AREA>
139.92000000000002

> <JCHEM_REFRACTIVITY>
49.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nd1-phosphonohistidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nd1-Phosphonohistidine

$$$$